1-methyl-3-(3-phenylpiperazine-1-carbonyl)-1,2-dihydropyridin-2-one

• ChemBase编号: 851452
• 分子式: C17H19N3O2
• 平均质量: 297.35166
• 单一同位素质量: 297.14772686
• SMILES: c1(c(=O)n(ccc1)C)C(=O)N1CC(NCC1)c1ccccc1
• Canonical SMILES: O=C(c1cccn(c1=O)C)N1CCNC(C1)c1ccccc1
• InChI: InChI=1S/C17H19N3O2/c1-19-10-5-8-14(16(19)21)17(22)20-11-9-18-15(12-20)13-6-3-2-4-7-13/h2-8,10,15,18H,9,11-12H2,1H3
• InChIKey: KGYNEGAFYXKVNT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-3-(3-phenylpiperazine-1-carbonyl)-1,2-dihydropyridin-2-one
• IUPAC传统名: 1-methyl-3-(3-phenylpiperazine-1-carbonyl)pyridin-2-one
• 别名: 1-methyl-3-[(3-phenylpiperazin-1-yl)carbonyl]pyridin-2(1H)-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.9897671
• LogD (pH = 7.4): 0.50013644
• Log P: 0.7165024
• 摩尔折射率: 85.6701 cm^3
• 极化性: 32.584385 Å^3
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: -0.01
• LOG S: -2.67
• 极化表面积: 54.34 Å^2
• 可自由旋转的化学键: 2